Molecular formula
C11H18O2

SMILES
CC1CCC2C(COC(=O)C2C1)C

Fragrance
Woody	50.03%
Herbal	48.98%
Spicy	45.55%
Mint	42.52%
Lactonic	38.22%
Coconut	34.34%
Floral	33.51%
Animal	33.23%
Coumarinic	32.72%
Celery	31.16%

 

Flavor
Minty	36.91%
Fruity	29.75%
Herbal	29.6%
Bitter	25.13%
Mint	23.03%
Fruit	22.5%
Fresh	21.63%
Spicy	21.57%
Beet	21.31%
Ripe apricot	21.1%

 

Odor impact est.
Medium

XLogP3-AA
2.9

pKa est.
7.93 (neutral)

Molecular weight
182.26 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Slow

Boiling point est.
278°C

Flash point

• 109.14 ˚C est.

Primarily evaluated for perfumery as an aroma chemical and odorant, 4,7-Dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one may also be used as an intermediate in fragrance-related organic synthesis and as a potential chiral building block in pharmaceutical or agrochemical synthesis; in addition, it is considered for cosmetics/personal care and household products as a fragrance ingredient.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	130.17
methanol	135.77
isopropanol	131.1
water	0.83
ethyl acetate	94.0
n-propanol	118.14
acetone	117.52
n-butanol	109.92
acetonitrile	124.25
DMF	169.12
toluene	156.3
isobutanol	93.22
1,4-dioxane	335.09
methyl acetate	122.71
THF	264.59
2-butanone	141.72
n-pentanol	80.51
sec-butanol	89.73
n-hexane	3.99
ethylene glycol	26.56
NMP	128.94
cyclohexane	18.29
DMSO	132.83
n-butyl acetate	143.11
n-octanol	70.45
chloroform	686.43
n-propyl acetate	81.28
acetic acid	105.22
dichloromethane	480.92
cyclohexanone	227.17
propylene glycol	34.92
isopropyl acetate	66.03
DMAc	132.19
2-ethoxyethanol	103.9
isopentanol	105.27
n-heptane	6.45
ethyl formate	107.48
1,2-dichloroethane	231.96
n-hexanol	128.75
2-methoxyethanol	159.83
isobutyl acetate	63.83
tetrachloromethane	75.9
n-pentyl acetate	94.21
transcutol	381.61
n-heptanol	72.17
ethylbenzene	70.48
MIBK	73.87
2-propoxyethanol	176.91
tert-butanol	124.26
MTBE	75.68
2-butoxyethanol	118.2
propionic acid	97.94
o-xylene	96.48
formic acid	41.81
diethyl ether	68.35
m-xylene	100.34
p-xylene	96.73
chlorobenzene	200.24
dimethyl carbonate	35.63
n-octane	4.57
formamide	61.19
cyclopentanone	203.15
2-pentanone	93.16
anisole	117.65
cyclopentyl methyl ether	87.15
gamma-butyrolactone	209.14
1-methoxy-2-propanol	119.2
pyridine	350.58
3-pentanone	69.87
furfural	289.97
n-dodecane	6.34
diethylene glycol	132.0
diisopropyl ether	25.84
tert-amyl alcohol	84.48
acetylacetone	106.79
n-hexadecane	7.64
acetophenone	122.58
methyl propionate	72.51
isopentyl acetate	128.84
trichloroethylene	487.95
n-nonanol	63.64
cyclohexanol	108.74
benzyl alcohol	115.71
2-ethylhexanol	77.01
isooctanol	60.28
dipropyl ether	45.76
1,2-dichlorobenzene	176.65
ethyl lactate	51.12
propylene carbonate	141.77
n-methylformamide	102.23
2-pentanol	62.45
n-pentane	5.99
1-propoxy-2-propanol	124.43
1-methoxy-2-propyl acetate	114.97
2-(2-methoxypropoxy) propanol	121.42
mesitylene	64.54
ε-caprolactone	183.72
p-cymene	59.98
epichlorohydrin	287.82
1,1,1-trichloroethane	220.34
2-aminoethanol	57.01
morpholine-4-carbaldehyde	206.98
sulfolane	188.58
2,2,4-trimethylpentane	5.97
2-methyltetrahydrofuran	165.18
n-hexyl acetate	122.03
isooctane	6.19
2-(2-butoxyethoxy)ethanol	164.22
sec-butyl acetate	62.03
tert-butyl acetate	74.26
decalin	11.83
glycerin	52.23
diglyme	265.24
acrylic acid	88.54
isopropyl myristate	54.6
n-butyric acid	136.16
acetyl acetate	76.09
di(2-ethylhexyl) phthalate	69.57
ethyl propionate	63.51
nitromethane	151.74
1,2-diethoxyethane	126.52
benzonitrile	225.58
trioctyl phosphate	46.8
1-bromopropane	117.35
gamma-valerolactone	296.39
n-decanol	49.15
triethyl phosphate	47.52
4-methyl-2-pentanol	52.4
propionitrile	127.49
vinylene carbonate	176.86
1,1,2-trichlorotrifluoroethane	165.87
DMS	94.1
cumene	54.57
2-octanol	50.73
2-hexanone	89.86
octyl acetate	67.59
limonene	65.44
1,2-dimethoxyethane	169.74
ethyl orthosilicate	45.76
tributyl phosphate	52.69
diacetone alcohol	96.32
N,N-dimethylaniline	77.73
acrylonitrile	179.85
aniline	153.68
1,3-propanediol	104.91
bromobenzene	218.8
dibromomethane	305.9
1,1,2,2-tetrachloroethane	359.95
2-methyl-cyclohexyl acetate	86.82
tetrabutyl urea	67.12
diisobutyl methanol	48.01
2-phenylethanol	143.45
styrene	83.46
dioctyl adipate	74.83
dimethyl sulfate	51.02
ethyl butyrate	81.89
methyl lactate	48.49
butyl lactate	80.87
diethyl carbonate	65.65
propanediol butyl ether	108.6
triethyl orthoformate	62.45
p-tert-butyltoluene	54.99
methyl 4-tert-butylbenzoate	117.72
morpholine	294.82
tert-butylamine	75.88
n-dodecanol	39.18
dimethoxymethane	91.6
ethylene carbonate	138.42
cyrene	104.87
2-ethoxyethyl acetate	129.41
2-ethylhexyl acetate	104.9
1,2,4-trichlorobenzene	195.96
4-methylpyridine	277.44
dibutyl ether	56.09
2,6-dimethyl-4-heptanol	48.01
DEF	86.58
dimethyl isosorbide	180.03
tetrachloroethylene	220.02
eugenol	119.19
triacetin	111.17
span 80	110.93
1,4-butanediol	46.45
1,1-dichloroethane	233.39
2-methyl-1-pentanol	80.88
methyl formate	80.75
2-methyl-1-butanol	84.41
n-decane	9.27
butyronitrile	141.19
3,7-dimethyl-1-octanol	74.32
1-chlorooctane	43.79
1-chlorotetradecane	21.82
n-nonane	7.49
undecane	7.52
tert-butylcyclohexane	10.23
cyclooctane	6.4
cyclopentanol	105.8
tetrahydropyran	211.04
tert-amyl methyl ether	50.77
2,5,8-trioxanonane	196.75
1-hexene	24.65
2-isopropoxyethanol	84.95
2,2,2-trifluoroethanol	43.93
methyl butyrate	86.04

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